MMsINC Database Search


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MMsINC code: MMs00003273

Type: Ionized
Formula: C₁₁H₁₈NO₃+

SMILES:

Oc1cc(ccc1O)C(O)C[NH2+]C(C)C

InChI:

InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5107 kcal/mol

Physical Properties
Molecular Weight: 212.269 g/mol	logS: -0.82897	SlogP: 0.1985	Reactive groups: 0

Topological Properties
Globularity: 0.0658803	Sterimol/B1: 2.55759	Sterimol/B2: 2.90652	Sterimol/B3: 4.06289
Sterimol/B4: 5.25289	Sterimol/L: 14.1378

Surface and Volume Properties
Accessible surface: 442.557	Positive charged surface: 310.162	Negative charged surface: 132.395	Volume: 216
Hydrophobic surface: 263.079	Hydrophilic surface: 179.478

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00003272
ACROSORGANICS-ZINC00056652